logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04930576

 MMsINC code: MMs01171043
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C(N(CCC(=O)NC1CCN(CC1)Cc1ccccc1)CCC)c1ncc(nc1)C
InChI:   InChI=1/C24H33N5O2/c1-3-12-29(24(31)22-17-25-19(2)16-26-22)15-11-23(30)27-21-9-13-28(14-10-21)18-20-7-5-4-6-8-20/h4-8,16-17,21H,3,9-15,18H2,1-2H3,(H,27,30)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=101.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -2.17669  SlogP: 3.07452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469203  Sterimol/B1: 2.49361  Sterimol/B2: 3.17498  Sterimol/B3: 4.3822
  Sterimol/B4: 9.70768  Sterimol/L: 19.5444 
 
 Surface and Volume Properties
  Accessible surface: 752.485  Positive charged surface: 553.772  Negative charged surface: 198.713  Volume: 433.75
  Hydrophobic surface: 638.559  Hydrophilic surface: 113.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01171044
COMGENEX-ZINC04930576